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Tb4PmY2

Alexandria ALEX

Alex-ID: agm003440752 · Space group: P2_1/m (#11)

Basic Information

Formula
Tb4PmY2
Alex-ID
agm003440752
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
454.82
ų
Cell a
6.1801
Å
Cell b
6.5733
Å
Cell c
11.6983
Å
α angle
90.00
°
β angle
106.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4PmY2
Tb
8.00 · 57.1%
Pm
2.00 · 14.3%
Y
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1311
eV/atom
Formation energy
0.1249
eV/atom
Corrected total energy
-70.6629
eV
Raw total energy
-70.6629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
24.0386
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_921_spg11

Decomposition

Tb(PmY3)2 Tb5Y Tb5Pm3

Computed at

2022-02-20 05:03:11.899891

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003440752).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003440752
data_agm003440752
_cell_length_a     6.18008
_cell_length_b     6.57329
_cell_length_c     11.69834
_cell_angle_alpha  90.00000
_cell_angle_beta   106.85159
_cell_angle_gamma  90.00000
_cell_volume       454.82026
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.64483 0.49253 0.28816 1.00000
  Tb2 Tb 0.99508 0.75000 0.84245 1.00000
  Tb3 Tb 0.00492 0.25000 0.15755 1.00000
  Tb4 Tb 0.64483 0.00747 0.28816 1.00000
  Tb5 Tb 0.86254 0.25000 0.57076 1.00000
  Tb6 Tb 0.35517 0.99253 0.71184 1.00000
  Tb7 Tb 0.35517 0.50747 0.71184 1.00000
  Tb8 Tb 0.13746 0.75000 0.42924 1.00000
  Pm1 Pm 0.17857 0.75000 0.14477 1.00000
  Pm2 Pm 0.82143 0.25000 0.85523 1.00000
  Y1 Y 0.61126 0.75000 0.00517 1.00000
  Y2 Y 0.38874 0.25000 0.99483 1.00000
  Y3 Y 0.29836 0.25000 0.44508 1.00000
  Y4 Y 0.70164 0.75000 0.55492 1.00000
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